ChemSpider 2D Image | Ethyl 2-ethylhexyl sulfide | C10H22S

Ethyl 2-ethylhexyl sulfide

  • Molecular FormulaC10H22S
  • Average mass174.347 Da
  • Monoisotopic mass174.144226 Da
  • ChemSpider ID2285768

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

275-680-7 [EINECS]
3-((Ethylthio)methyl)heptane
3-[(Ethylsulfanyl)methyl]heptan [German] [ACD/IUPAC Name]
3-[(Ethylsulfanyl)methyl]heptane [ACD/IUPAC Name]
3-[(Éthylsulfanyl)méthyl]heptane [French] [ACD/IUPAC Name]
3-[(ethylthio)methyl]heptane
71607-39-1 [RN]
Ethyl 2-ethylhexyl sulfide
Heptane, 3-[(ethylthio)methyl]- [ACD/Index Name]
2-ETHYL-1-(ETHYLSULFANYL)HEXANE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 220.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 85.4±10.8 °C
Index of Refraction: 1.454
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3841.45
ACD/KOC (pH 5.5): 12804.88
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3841.45
ACD/KOC (pH 7.4): 12804.88
Polar Surface Area: 25 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 27.9±3.0 dyne/cm
Molar Volume: 207.9±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.209  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.907
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7525 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-003  atm-m3/mole
   Group Method:   1.99E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.771E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -0.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7730
   Biowin2 (Non-Linear Model)     :   0.9150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1122  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4405
   Biowin6 (MITI Non-Linear Model):   0.5070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2697
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9549
     BioHC Half-Life (days)     :   9.0138

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  25.7 Pa (0.193 mm Hg)
  Log Koa (Koawin est  ): 5.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  4.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-006 
       Mackay model           :  9.33E-006 
       Octanol/air (Koa) model:  3.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1817 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2925
      Log Koc:  3.466 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.976 (BCF = 946.9)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.0199 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.386  hours
    Half-Life from Model Lake :      125.8  hours   (5.243 days)

 Removal In Wastewater Treatment:
    Total removal:              93.00  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    47.94  percent
    Total to Air:               44.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            9.44         1000       
   Water     14.8            360          1000       
   Soil      73.4            720          1000       
   Sediment  10.3            3.24e+003    0          
     Persistence Time: 412 hr

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